# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.6709064245224*${_u_distance}
variable latticeconst_converted equal 5.6709064245224*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.6709064245224
Lattice spacing in x,y,z = 5.67091 5.67091 5.67091
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.7091 56.7091 56.7091)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000467062 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 182371.698630237    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 182371.698630237/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 182371.698630237/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 182371.698630237/(1*1*${_u_distance})
variable      V0_metal equal 182371.698630237/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 182371.698630237*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 182371.698630237 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -5611.1233   -5611.1233   -5762.6558   -5762.6558       293.15       293.15     182371.7     182371.7    887.49516    887.49516 
    1000   -5415.5979   -5415.5979   -5571.3024   -5571.3024    301.22093    301.22093    187544.14    187544.14   -278.20025   -278.20025 
Loop time of 27.3894 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.155 ns/day, 7.608 hours/ns, 36.510 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.735     | 26.735     | 26.735     |   0.0 | 97.61
Neigh   | 0.26633    | 0.26633    | 0.26633    |   0.0 |  0.97
Comm    | 0.061149   | 0.061149   | 0.061149   |   0.0 |  0.22
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.27724    | 0.27724    | 0.27724    |   0.0 |  1.01
Other   |            | 0.04923    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524870 ave 524870 max 524870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524870
Ave neighs/atom = 131.218
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -5415.5979   -5415.5979   -5571.3024   -5571.3024    301.22093    301.22093    187544.14    187544.14   -278.20025   -278.20025 
    2000   -5428.5625   -5428.5625   -5575.8329   -5575.8329    284.90462    284.90462    187610.24    187610.24   -234.81359   -234.81359 
Loop time of 28.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.988 ns/day, 8.033 hours/ns, 34.578 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.181     | 28.181     | 28.181     |   0.0 | 97.44
Neigh   | 0.22182    | 0.22182    | 0.22182    |   0.0 |  0.77
Comm    | 0.10115    | 0.10115    | 0.10115    |   0.0 |  0.35
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33718    | 0.33718    | 0.33718    |   0.0 |  1.17
Other   |            | 0.07925    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522440 ave 522440 max 522440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522440
Ave neighs/atom = 130.61
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -5428.5625   -5428.5625   -5575.8329   -5575.8329    284.90462    284.90462    187610.24    187610.24   -234.81359   -234.81359 
    3000   -5432.3885   -5432.3885   -5579.4877   -5579.4877    284.57337    284.57337    187040.37    187040.37    381.06598    381.06598 
Loop time of 26.8616 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.462 hours/ns, 37.228 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.23      | 26.23      | 26.23      |   0.0 | 97.65
Neigh   | 0.22809    | 0.22809    | 0.22809    |   0.0 |  0.85
Comm    | 0.04108    | 0.04108    | 0.04108    |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34324    | 0.34324    | 0.34324    |   0.0 |  1.28
Other   |            | 0.01913    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  525500 ave 525500 max 525500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525500
Ave neighs/atom = 131.375
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -5432.3885   -5432.3885   -5579.4877   -5579.4877    284.57337    284.57337    187040.37    187040.37    381.06598    381.06598 
    4000   -5423.2643   -5423.2643    -5574.035    -5574.035     291.6761     291.6761    187770.69    187770.69   -281.89432   -281.89432 
Loop time of 25.5525 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.381 ns/day, 7.098 hours/ns, 39.135 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.949     | 24.949     | 24.949     |   0.0 | 97.64
Neigh   | 0.24131    | 0.24131    | 0.24131    |   0.0 |  0.94
Comm    | 0.061493   | 0.061493   | 0.061493   |   0.0 |  0.24
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28129    | 0.28129    | 0.28129    |   0.0 |  1.10
Other   |            | 0.0191     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522082 ave 522082 max 522082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522082
Ave neighs/atom = 130.52
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -5423.2643   -5423.2643    -5574.035    -5574.035     291.6761     291.6761    187770.69    187770.69   -281.89432   -281.89432 
    5000   -5428.5423   -5428.5423   -5575.6831   -5575.6831    284.65381    284.65381    187428.75    187428.75    202.78793    202.78793 
Loop time of 24.7089 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.497 ns/day, 6.864 hours/ns, 40.471 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.09      | 24.09      | 24.09      |   0.0 | 97.49
Neigh   | 0.21792    | 0.21792    | 0.21792    |   0.0 |  0.88
Comm    | 0.10147    | 0.10147    | 0.10147    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2805     | 0.2805     | 0.2805     |   0.0 |  1.14
Other   |            | 0.01917    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522832 ave 522832 max 522832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522832
Ave neighs/atom = 130.708
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.579439967219, Press = -34.8441343664265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -5428.5423   -5428.5423   -5575.6831   -5575.6831    284.65381    284.65381    187428.75    187428.75    202.78793    202.78793 
    6000   -5423.9105   -5423.9105   -5576.8375   -5576.8375    295.84764    295.84764    187474.02    187474.02    141.64379    141.64379 
Loop time of 24.7878 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.486 ns/day, 6.886 hours/ns, 40.342 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.237     | 24.237     | 24.237     |   0.0 | 97.78
Neigh   | 0.24814    | 0.24814    | 0.24814    |   0.0 |  1.00
Comm    | 0.082087   | 0.082087   | 0.082087   |   0.0 |  0.33
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.20187    | 0.20187    | 0.20187    |   0.0 |  0.81
Other   |            | 0.01907    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523164 ave 523164 max 523164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523164
Ave neighs/atom = 130.791
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.550386905159, Press = -10.4767615870706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -5423.9105   -5423.9105   -5576.8375   -5576.8375    295.84764    295.84764    187474.02    187474.02    141.64379    141.64379 
    7000   -5427.8881   -5427.8881   -5578.7184   -5578.7184    291.79148    291.79148    187408.88    187408.88    172.74856    172.74856 
Loop time of 27.0876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.190 ns/day, 7.524 hours/ns, 36.917 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.575     | 26.575     | 26.575     |   0.0 | 98.11
Neigh   | 0.19099    | 0.19099    | 0.19099    |   0.0 |  0.71
Comm    | 0.1008     | 0.1008     | 0.1008     |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20115    | 0.20115    | 0.20115    |   0.0 |  0.74
Other   |            | 0.01915    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522808 ave 522808 max 522808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522808
Ave neighs/atom = 130.702
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.959228345618, Press = -1.5651284295686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -5427.8881   -5427.8881   -5578.7184   -5578.7184    291.79148    291.79148    187408.88    187408.88    172.74856    172.74856 
    8000   -5422.1696   -5422.1696   -5578.3012   -5578.3012    302.04701    302.04701    187674.56    187674.56   -67.022029   -67.022029 
Loop time of 26.6332 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.244 ns/day, 7.398 hours/ns, 37.547 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.142     | 26.142     | 26.142     |   0.0 | 98.16
Neigh   | 0.16816    | 0.16816    | 0.16816    |   0.0 |  0.63
Comm    | 0.061343   | 0.061343   | 0.061343   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2223     | 0.2223     | 0.2223     |   0.0 |  0.83
Other   |            | 0.03926    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523124 ave 523124 max 523124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523124
Ave neighs/atom = 130.781
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.89963097526, Press = 0.661148797259584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -5422.1696   -5422.1696   -5578.3012   -5578.3012    302.04701    302.04701    187674.56    187674.56   -67.022029   -67.022029 
    9000   -5423.4199   -5423.4199   -5578.4938   -5578.4938    300.00099    300.00099    187525.85    187525.85     62.48074     62.48074 
Loop time of 24.3188 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.553 ns/day, 6.755 hours/ns, 41.120 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.779     | 23.779     | 23.779     |   0.0 | 97.78
Neigh   | 0.22519    | 0.22519    | 0.22519    |   0.0 |  0.93
Comm    | 0.072067   | 0.072067   | 0.072067   |   0.0 |  0.30
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.22258    | 0.22258    | 0.22258    |   0.0 |  0.92
Other   |            | 0.01948    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  521564 ave 521564 max 521564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 521564
Ave neighs/atom = 130.391
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.084407991553, Press = -1.03784071085659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -5423.4199   -5423.4199   -5578.4938   -5578.4938    300.00099    300.00099    187525.85    187525.85     62.48074     62.48074 
   10000   -5425.5947   -5425.5947   -5575.9691   -5575.9691     290.9093     290.9093    187814.49    187814.49   -323.50653   -323.50653 
Loop time of 26.5893 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.249 ns/day, 7.386 hours/ns, 37.609 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.989     | 25.989     | 25.989     |   0.0 | 97.74
Neigh   | 0.23447    | 0.23447    | 0.23447    |   0.0 |  0.88
Comm    | 0.061969   | 0.061969   | 0.061969   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26359    | 0.26359    | 0.26359    |   0.0 |  0.99
Other   |            | 0.04012    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523204 ave 523204 max 523204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523204
Ave neighs/atom = 130.801
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.94608432781, Press = -0.855235749162205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -5425.5947   -5425.5947   -5575.9691   -5575.9691     290.9093     290.9093    187814.49    187814.49   -323.50653   -323.50653 
   11000   -5423.0155   -5423.0155    -5575.316    -5575.316    294.63558    294.63558    187712.95    187712.95   -75.716098   -75.716098 
Loop time of 35.8445 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.957 hours/ns, 27.898 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.119     | 35.119     | 35.119     |   0.0 | 97.98
Neigh   | 0.34291    | 0.34291    | 0.34291    |   0.0 |  0.96
Comm    | 0.08151    | 0.08151    | 0.08151    |   0.0 |  0.23
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26193    | 0.26193    | 0.26193    |   0.0 |  0.73
Other   |            | 0.03883    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522770 ave 522770 max 522770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522770
Ave neighs/atom = 130.692
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.873452151458, Press = 0.0113543913071762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -5423.0155   -5423.0155    -5575.316    -5575.316    294.63558    294.63558    187712.95    187712.95   -75.716098   -75.716098 
   12000    -5426.667    -5426.667   -5579.8929   -5579.8929    296.42589    296.42589    187254.81    187254.81    166.37265    166.37265 
Loop time of 34.5674 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.499 ns/day, 9.602 hours/ns, 28.929 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.618     | 33.618     | 33.618     |   0.0 | 97.25
Neigh   | 0.36875    | 0.36875    | 0.36875    |   0.0 |  1.07
Comm    | 0.080915   | 0.080915   | 0.080915   |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.44099    | 0.44099    | 0.44099    |   0.0 |  1.28
Other   |            | 0.05907    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523288 ave 523288 max 523288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523288
Ave neighs/atom = 130.822
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.729308411186, Press = 0.13583195416967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -5426.667    -5426.667   -5579.8929   -5579.8929    296.42589    296.42589    187254.81    187254.81    166.37265    166.37265 
   13000    -5425.228    -5425.228   -5577.3545   -5577.3545    294.29917    294.29917    187468.67    187468.67   -3.1010298   -3.1010298 
Loop time of 34.0507 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.537 ns/day, 9.459 hours/ns, 29.368 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.146     | 33.146     | 33.146     |   0.0 | 97.34
Neigh   | 0.33002    | 0.33002    | 0.33002    |   0.0 |  0.97
Comm    | 0.10137    | 0.10137    | 0.10137    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45415    | 0.45415    | 0.45415    |   0.0 |  1.33
Other   |            | 0.01883    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523448 ave 523448 max 523448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523448
Ave neighs/atom = 130.862
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.888110643445, Press = -0.0429732520084668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -5425.228    -5425.228   -5577.3545   -5577.3545    294.29917    294.29917    187468.67    187468.67   -3.1010298   -3.1010298 
   14000    -5427.149    -5427.149   -5576.4503   -5576.4503    288.83348    288.83348    187565.86    187565.86    52.452754    52.452754 
Loop time of 33.2766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.596 ns/day, 9.244 hours/ns, 30.051 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.479     | 32.479     | 32.479     |   0.0 | 97.60
Neigh   | 0.24115    | 0.24115    | 0.24115    |   0.0 |  0.72
Comm    | 0.091331   | 0.091331   | 0.091331   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42636    | 0.42636    | 0.42636    |   0.0 |  1.28
Other   |            | 0.03905    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524742 ave 524742 max 524742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524742
Ave neighs/atom = 131.185
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.782343232233, Press = -0.326570026377934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -5427.149    -5427.149   -5576.4503   -5576.4503    288.83348    288.83348    187565.86    187565.86    52.452754    52.452754 
   15000   -5422.4363   -5422.4363   -5575.2787   -5575.2787    295.68406    295.68406    187659.49    187659.49   -30.640746   -30.640746 
Loop time of 34.0799 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.535 ns/day, 9.467 hours/ns, 29.343 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.324     | 33.324     | 33.324     |   0.0 | 97.78
Neigh   | 0.28424    | 0.28424    | 0.28424    |   0.0 |  0.83
Comm    | 0.061074   | 0.061074   | 0.061074   |   0.0 |  0.18
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34161    | 0.34161    | 0.34161    |   0.0 |  1.00
Other   |            | 0.06927    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522282 ave 522282 max 522282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522282
Ave neighs/atom = 130.571
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.782717064368, Press = -1.1425290369405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -5422.4363   -5422.4363   -5575.2787   -5575.2787    295.68406    295.68406    187659.49    187659.49   -30.640746   -30.640746 
   16000   -5425.0936   -5425.0936   -5576.1363   -5576.1363     292.2024     292.2024    187655.79    187655.79   -127.77283   -127.77283 
Loop time of 33.3711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.589 ns/day, 9.270 hours/ns, 29.966 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.628     | 32.628     | 32.628     |   0.0 | 97.77
Neigh   | 0.26256    | 0.26256    | 0.26256    |   0.0 |  0.79
Comm    | 0.081161   | 0.081161   | 0.081161   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38007    | 0.38007    | 0.38007    |   0.0 |  1.14
Other   |            | 0.01888    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523134 ave 523134 max 523134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523134
Ave neighs/atom = 130.784
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.798956206413, Press = -0.53877799581421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -5425.0936   -5425.0936   -5576.1363   -5576.1363     292.2024     292.2024    187655.79    187655.79   -127.77283   -127.77283 
   17000   -5424.2657   -5424.2657   -5576.3626   -5576.3626    294.24176    294.24176    187367.99    187367.99    253.89736    253.89736 
Loop time of 30.0517 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.875 ns/day, 8.348 hours/ns, 33.276 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.343     | 29.343     | 29.343     |   0.0 | 97.64
Neigh   | 0.26611    | 0.26611    | 0.26611    |   0.0 |  0.89
Comm    | 0.061404   | 0.061404   | 0.061404   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36228    | 0.36228    | 0.36228    |   0.0 |  1.21
Other   |            | 0.01915    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524210 ave 524210 max 524210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524210
Ave neighs/atom = 131.053
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.755310200329, Press = 0.368751486483095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -5424.2657   -5424.2657   -5576.3626   -5576.3626    294.24176    294.24176    187367.99    187367.99    253.89736    253.89736 
   18000    -5421.623    -5421.623   -5573.9221   -5573.9221    294.63308    294.63308    187651.26    187651.26   -46.502249   -46.502249 
Loop time of 31.6036 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.734 ns/day, 8.779 hours/ns, 31.642 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.889     | 30.889     | 30.889     |   0.0 | 97.74
Neigh   | 0.27176    | 0.27176    | 0.27176    |   0.0 |  0.86
Comm    | 0.10123    | 0.10123    | 0.10123    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30161    | 0.30161    | 0.30161    |   0.0 |  0.95
Other   |            | 0.03985    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523524 ave 523524 max 523524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523524
Ave neighs/atom = 130.881
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.846477459975, Press = 0.588409886097342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -5421.623    -5421.623   -5573.9221   -5573.9221    294.63308    294.63308    187651.26    187651.26   -46.502249   -46.502249 
   19000   -5427.1238   -5427.1238   -5578.3751   -5578.3751    292.60585    292.60585    187421.11    187421.11    55.378689    55.378689 
Loop time of 32.0675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.694 ns/day, 8.908 hours/ns, 31.184 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.373     | 31.373     | 31.373     |   0.0 | 97.83
Neigh   | 0.23236    | 0.23236    | 0.23236    |   0.0 |  0.72
Comm    | 0.040927   | 0.040927   | 0.040927   |   0.0 |  0.13
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40214    | 0.40214    | 0.40214    |   0.0 |  1.25
Other   |            | 0.01907    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523846 ave 523846 max 523846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523846
Ave neighs/atom = 130.962
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
187556.615756694

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0